2-{[1-butyl-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-1,4-dimethylpiperazine

• ChemBase编号: 634262
• 分子式: C21H33N5
• 平均质量: 355.52022
• 单一同位素质量: 355.27359608
• SMILES: c1(nc(nn1CCCC)CCc1ccccc1)CC1N(CCN(C1)C)C
• Canonical SMILES: CCCCn1nc(nc1CC1CN(C)CCN1C)CCc1ccccc1
• InChI: InChI=1S/C21H33N5/c1-4-5-13-26-21(16-19-17-24(2)14-15-25(19)3)22-20(23-26)12-11-18-9-7-6-8-10-18/h6-10,19H,4-5,11-17H2,1-3H3
• InChIKey: IKEJRZWXMHYHQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-butyl-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-1,4-dimethylpiperazine
• IUPAC传统名: 2-{[2-butyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl}-1,4-dimethylpiperazine
• 别名: 2-{[1-butyl-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-1,4-dimethylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4075432
• LogD (pH = 7.4): 3.1781557
• Log P: 3.8519442
• 摩尔折射率: 120.2458 cm^3
• 极化性: 41.81352 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.17
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8